4-[2-[4-[[4-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

C51H58FN7O7 — CID 166733681

About 4-[2-[4-[[4-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

4-[2-[4-[[4-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 166733681) has the molecular formula C51H58FN7O7 and a molecular weight of 900.06 g/mol. Its IUPAC name is 4-[2-[4-[[4-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-[[4-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
• PubChem CID: 166733681
• Molecular Formula: C51H58FN7O7
• Molecular Weight: 900.06 g/mol
• Exact Mass: 899.44
• IUPAC Name: 4-[2-[4-[[4-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
• SMILES: CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCC(CN3CCC(OCCCc4cccc5c4c4cccnc4n5C4CCC(=O)NC4=O)CC3)CC2)c2cc(C(N)=O)c(OC)cc12
• InChI: InChI=1S/C51H58FN7O7/c1-3-35-40(56-50(63)46(35)52)29-66-51-38-26-43(64-2)39(47(53)61)25-37(38)33(27-55-51)16-15-30-11-13-31(14-12-30)28-58-22-19-34(20-23-58)65-24-6-8-32-7-4-10-41-45(32)36-9-5-21-54-48(36)59(41)42-17-18-44(60)57-49(42)62/h4-5,7,9-10,21,25-27,30-31,34-35,40,42,46H,3,6,8,11-14,17-20,22-24,28-29H2,1-2H3,(H2,53,61)(H,56,63)(H,57,60,62)/t30?,31?,35-,40+,42?,46-/m0/s1
• InChIKey: SHIYNBWTHDRRJR-XUWBYLHFSA-N
• XLogP: 6.34
• TPSA: 180.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.06
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

The IUPAC name of 4-[2-[4-[[4-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 166733681) is 4-[2-[4-[[4-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

What is the SMILES notation for 4-[2-[4-[[4-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

The canonical SMILES for 4-[2-[4-[[4-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCC(CN3CCC(OCCCc4cccc5c4c4cccnc4n5C4CCC(=O)NC4=O)CC3)CC2)c2cc(C(N)=O)c(OC)cc12.

What is the InChIKey of 4-[2-[4-[[4-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

The InChIKey is SHIYNBWTHDRRJR-XUWBYLHFSA-N. The full InChI is InChI=1S/C51H58FN7O7/c1-3-35-40(56-50(63)46(35)52)29-66-51-38-26-43(64-2)39(47(53)61)25-37(38)33(27-55-51)16-15-30-11-13-31(14-12-30)28-58-22-19-34(20-23-58)65-24-6-8-32-7-4-10-41-45(32)36-9-5-21-54-48(36)59(41)42-17-18-44(60)57-49(42)62/h4-5,7,9-10,21,25-27,30-31,34-35,40,42,46H,3,6,8,11-14,17-20,22-24,28-29H2,1-2H3,(H2,53,61)(H,56,63)(H,57,60,62)/t30?,31?,35-,40+,42?,46-/m0/s1.

What are the key properties of 4-[2-[4-[[4-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

4-[2-[4-[[4-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 900.06 g/mol, XLogP of 6.34, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[4-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 166733681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).